Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103887/Gau-22528.inp" -scrdir="/home/scan-user-1/run/103887/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22530. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8480723.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- Aminoborane Frequency --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.77909 0. 0. H 1.35939 -1.04531 0. H 1.35939 1.04531 -0.00001 N -0.61189 0. 0. H -1.1655 -0.84385 -0.00001 H -1.16548 0.84387 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.779091 -0.000001 0.000001 2 1 0 1.359387 -1.045315 0.000002 3 1 0 1.359389 1.045311 -0.000007 4 7 0 -0.611894 -0.000001 -0.000001 5 1 0 -1.165498 -0.843854 -0.000005 6 1 0 -1.165478 0.843867 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195586 0.000000 3 H 1.195585 2.090626 0.000000 4 N 1.390985 2.231284 2.231285 0.000000 5 H 2.119791 2.532910 3.153411 1.009240 0.000000 6 H 2.119779 3.153403 2.532890 1.009242 1.687721 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.779091 -0.000001 -0.000001 2 1 0 -1.359387 -1.045315 -0.000002 3 1 0 -1.359389 1.045311 0.000007 4 7 0 0.611894 -0.000001 0.000001 5 1 0 1.165498 -0.843854 0.000005 6 1 0 1.165478 0.843867 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9241771 27.4921228 22.9503993 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2186900585 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0482270121 A.U. after 12 cycles NFock= 12 Conv=0.21D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1684089. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.60D-15 4.76D-09 XBig12= 1.94D+01 3.22D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.60D-15 4.76D-09 XBig12= 8.94D-01 3.84D-01. 18 vectors produced by pass 2 Test12= 1.60D-15 4.76D-09 XBig12= 9.06D-03 3.50D-02. 18 vectors produced by pass 3 Test12= 1.60D-15 4.76D-09 XBig12= 8.01D-06 8.84D-04. 17 vectors produced by pass 4 Test12= 1.60D-15 4.76D-09 XBig12= 6.01D-09 2.29D-05. 5 vectors produced by pass 5 Test12= 1.60D-15 4.76D-09 XBig12= 4.90D-12 5.40D-07. 1 vectors produced by pass 6 Test12= 1.60D-15 4.76D-09 XBig12= 2.26D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 95 with 21 vectors. Isotropic polarizability for W= 0.000000 19.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33553 -6.73095 -0.86461 -0.51846 -0.50843 Alpha occ. eigenvalues -- -0.38463 -0.31250 -0.29490 Alpha virt. eigenvalues -- 0.02380 0.08085 0.13556 0.19471 0.24203 Alpha virt. eigenvalues -- 0.25212 0.43850 0.45919 0.47364 0.57248 Alpha virt. eigenvalues -- 0.73086 0.73971 0.82082 0.86360 0.91890 Alpha virt. eigenvalues -- 0.93548 1.15575 1.17406 1.18101 1.22132 Alpha virt. eigenvalues -- 1.47309 1.58865 1.69783 1.73309 2.02744 Alpha virt. eigenvalues -- 2.07474 2.15779 2.25695 2.30253 2.39127 Alpha virt. eigenvalues -- 2.40790 2.56341 2.61530 2.65153 2.66450 Alpha virt. eigenvalues -- 2.94304 3.12159 3.23089 3.26902 3.62441 Alpha virt. eigenvalues -- 3.66315 4.10075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.559548 0.414347 0.414347 0.515412 -0.034945 -0.034946 2 H 0.414347 0.715418 -0.027682 -0.027174 -0.004180 0.003633 3 H 0.414347 -0.027682 0.715417 -0.027174 0.003633 -0.004180 4 N 0.515412 -0.027174 -0.027174 6.363470 0.356486 0.356486 5 H -0.034945 -0.004180 0.003633 0.356486 0.450451 -0.031440 6 H -0.034946 0.003633 -0.004180 0.356486 -0.031440 0.450453 Mulliken charges: 1 1 B 0.166238 2 H -0.074361 3 H -0.074360 4 N -0.537507 5 H 0.259996 6 H 0.259995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.017516 4 N -0.017516 APT charges: 1 1 B 0.597600 2 H -0.187278 3 H -0.187278 4 N -0.605831 5 H 0.191395 6 H 0.191392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.223044 4 N -0.223044 Electronic spatial extent (au): = 85.7635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1072 Y= 0.0000 Z= 0.0000 Tot= 2.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8441 YY= -12.8463 ZZ= -14.3599 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.5038 ZZ= -1.0098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5898 YYY= 0.0001 ZZZ= 0.0000 XYY= 5.7760 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.2867 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.8729 YYYY= -30.7955 ZZZZ= -14.1356 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5545 XXZZ= -15.4233 YYZZ= -8.0036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221869005851D+01 E-N=-2.545957324792D+02 KE= 8.123166342096D+01 Exact polarizability: 26.816 0.000 20.891 0.000 0.000 11.265 Approx polarizability: 34.927 0.000 25.886 0.000 0.000 14.533 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5154 -0.0009 -0.0008 0.0005 1.3768 1.9536 Low frequencies --- 597.1900 741.1535 861.8404 Diagonal vibrational polarizability: 1.8109096 1.4553967 16.8281310 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 597.1900 741.1535 861.8404 Red. masses -- 1.2665 1.0424 1.0078 Frc consts -- 0.2661 0.3374 0.4411 IR Inten -- 210.5884 0.0354 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.05 -0.44 0.21 0.00 0.00 0.00 0.44 3 1 0.00 0.00 0.05 0.44 0.21 0.00 0.00 0.00 -0.44 4 7 0.00 0.00 -0.14 0.00 -0.03 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.70 0.44 0.26 0.00 0.00 0.00 -0.55 6 1 0.00 0.00 0.70 -0.44 0.26 0.00 0.00 0.00 0.55 4 5 6 A A A Frequencies -- 1015.1326 1136.2785 1164.8713 Red. masses -- 1.3349 1.4860 1.2796 Frc consts -- 0.8105 1.1304 1.0230 IR Inten -- 35.8974 38.3240 0.0816 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.18 0.00 0.16 0.00 0.08 0.00 0.00 2 1 0.00 0.00 -0.69 0.47 -0.11 0.00 0.62 -0.28 0.00 3 1 0.00 0.00 -0.69 -0.47 -0.11 0.00 0.62 0.28 0.00 4 7 0.00 0.00 -0.03 0.00 -0.13 0.00 -0.13 0.00 0.00 5 1 0.00 0.00 -0.04 0.46 0.18 0.00 -0.17 -0.02 0.00 6 1 0.00 0.00 -0.04 -0.46 0.18 0.00 -0.17 0.02 0.00 7 8 9 A A A Frequencies -- 1366.6766 1651.3239 2600.5234 Red. masses -- 2.2643 1.2460 1.0571 Frc consts -- 2.4919 2.0018 4.2119 IR Inten -- 49.0779 71.1442 91.4392 Atom AN X Y Z X Y Z X Y Z 1 5 0.32 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 2 1 -0.36 0.40 0.00 0.02 -0.07 0.00 0.34 0.62 0.00 3 1 -0.36 -0.40 0.00 0.02 0.07 0.00 0.34 -0.62 0.00 4 7 -0.14 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 5 1 -0.37 -0.13 0.00 -0.55 -0.43 0.00 0.00 -0.01 0.00 6 1 -0.37 0.13 0.00 -0.55 0.43 0.00 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 2678.3779 3601.2576 3700.3342 Red. masses -- 1.1326 1.0494 1.0985 Frc consts -- 4.7870 8.0186 8.8623 IR Inten -- 165.0622 17.4446 18.1436 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.35 -0.61 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.35 -0.61 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 7 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.08 0.00 5 1 0.00 0.01 0.00 -0.37 0.60 0.00 0.39 -0.59 0.00 6 1 0.00 0.01 0.00 -0.37 -0.60 0.00 -0.39 -0.59 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 29.04368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.99084 65.64576 78.63659 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.66730 1.31941 1.10144 Rotational constants (GHZ): 138.92418 27.49212 22.95040 Zero-point vibrational energy 126295.5 (Joules/Mol) 30.18535 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 859.22 1066.35 1239.99 1460.55 1634.85 (Kelvin) 1675.99 1966.34 2375.88 3741.57 3853.58 5181.40 5323.95 Zero-point correction= 0.048103 (Hartree/Particle) Thermal correction to Energy= 0.051344 Thermal correction to Enthalpy= 0.052288 Thermal correction to Gibbs Free Energy= 0.025694 Sum of electronic and zero-point Energies= -82.000124 Sum of electronic and thermal Energies= -81.996883 Sum of electronic and thermal Enthalpies= -81.995939 Sum of electronic and thermal Free Energies= -82.022533 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.219 9.311 55.972 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.033 Rotational 0.889 2.981 18.845 Vibrational 30.441 3.349 1.094 Vibration 1 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.151952D-11 -11.818293 -27.212624 Total V=0 0.203094D+11 10.307696 23.734348 Vib (Bot) 0.842547D-22 -22.074406 -50.828198 Vib (Bot) 1 0.250760D+00 -0.600742 -1.383260 Vib (V=0) 0.112612D+01 0.051583 0.118775 Vib (V=0) 1 0.105936D+01 0.025042 0.057662 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615223D+07 6.789033 15.632325 Rotational 0.293144D+04 3.467081 7.983248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000001637 -0.000001550 -0.000000654 2 1 -0.000000180 0.000002597 -0.000000031 3 1 -0.000000354 -0.000002224 0.000000473 4 7 -0.000000560 0.000002727 0.000000282 5 1 -0.000000046 0.000000942 0.000000277 6 1 -0.000000497 -0.000002492 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002727 RMS 0.000001353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.58713 Y1 0.00000 0.46628 Z1 0.00000 0.00000 0.11261 X2 -0.08163 0.07119 0.00000 0.08862 Y2 0.07890 -0.18991 0.00000 -0.08801 0.19475 Z2 0.00000 0.00000 -0.03958 0.00000 0.00000 X3 -0.08163 -0.07119 0.00000 0.00711 0.00804 Y3 -0.07890 -0.18991 0.00000 -0.00804 -0.01034 Z3 0.00000 0.00000 -0.03958 0.00000 0.00000 X4 -0.40758 0.00000 0.00000 -0.01140 0.00085 Y4 0.00000 -0.09248 0.00000 0.02464 0.00354 Z4 0.00000 0.00000 -0.03457 0.00000 0.00000 X5 -0.00814 -0.02689 0.00000 0.00176 0.00137 Y5 0.00111 0.00300 0.00000 0.00063 0.00039 Z5 0.00000 0.00000 0.00056 0.00000 0.00000 X6 -0.00814 0.02690 0.00000 -0.00445 -0.00115 Y6 -0.00111 0.00300 0.00000 -0.00041 0.00157 Z6 0.00000 0.00000 0.00056 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01992 X3 0.00000 0.08862 Y3 0.00000 0.08801 0.19475 Z3 0.00874 0.00000 0.00000 0.01992 X4 0.00000 -0.01140 -0.00085 0.00000 0.79639 Y4 0.00000 -0.02464 0.00354 0.00000 0.00001 Z4 0.00832 0.00000 0.00000 0.00832 0.00000 X5 0.00000 -0.00445 0.00115 0.00000 -0.18301 Y5 0.00000 0.00041 0.00157 0.00000 -0.17123 Z5 -0.00562 0.00000 0.00000 0.00822 0.00000 X6 0.00000 0.00176 -0.00137 0.00000 -0.18300 Y6 0.00000 -0.00063 0.00039 0.00000 0.17122 Z6 0.00822 0.00000 0.00000 -0.00562 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.76388 Z4 0.00000 0.04557 X5 -0.18511 0.00000 0.18101 Y5 -0.33923 0.00000 0.18928 0.35405 Z5 0.00000 -0.01382 0.00000 0.00000 0.01390 X6 0.18510 0.00000 0.01283 -0.02020 0.00000 Y6 -0.33924 0.00000 0.02020 -0.01978 0.00000 Z6 0.00000 -0.01382 0.00000 0.00000 -0.00325 X6 Y6 Z6 X6 0.18100 Y6 -0.18927 0.35406 Z6 0.00000 0.00000 0.01390 ITU= 0 Eigenvalues --- 0.02404 0.02833 0.03591 0.06219 0.11655 Eigenvalues --- 0.12806 0.13387 0.25408 0.52518 0.59048 Eigenvalues --- 1.02869 1.19525 Angle between quadratic step and forces= 53.32 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.47227 0.00000 0.00000 0.00000 0.00000 1.47227 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.56887 0.00000 0.00000 0.00001 0.00000 2.56887 Y2 -1.97536 0.00000 0.00000 0.00001 0.00001 -1.97535 Z2 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 X3 2.56887 0.00000 0.00000 0.00001 0.00002 2.56889 Y3 1.97535 0.00000 0.00000 -0.00002 -0.00002 1.97533 Z3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X4 -1.15631 0.00000 0.00000 0.00000 0.00000 -1.15631 Y4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.20247 0.00000 0.00000 0.00000 0.00000 -2.20247 Y5 -1.59465 0.00000 0.00000 0.00000 0.00001 -1.59465 Z5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X6 -2.20243 0.00000 0.00000 -0.00002 -0.00002 -2.20246 Y6 1.59468 0.00000 0.00000 -0.00001 -0.00001 1.59467 Z6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.618125D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Dec 16 14:28:16 2014.